1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

C18H18F2N4O2S — CID 140803347

IUPAC1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(C)c(OCc2c(SC(F)F)cccc2-n2nnn(C)c2=O)c1
InChIInChI=1S/C18H18F2N4O2S/c1-11-7-8-12(2)15(9-11)26-10-13-14(24-18(25)23(3)21-22-24)5-4-6-16(13)27-17(19)20/h4-9,17H,10H2,1-3H3
InChIKeyIPOSDUIQGYNELF-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.48
Rot. Bonds6

About 1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 140803347) has the molecular formula C18H18F2N4O2S and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID140803347
Molecular FormulaC18H18F2N4O2S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(C)c(OCc2c(SC(F)F)cccc2-n2nnn(C)c2=O)c1
InChIInChI=1S/C18H18F2N4O2S/c1-11-7-8-12(2)15(9-11)26-10-13-14(24-18(25)23(3)21-22-24)5-4-6-16(13)27-17(19)20/h4-9,17H,10H2,1-3H3
InChIKeyIPOSDUIQGYNELF-UHFFFAOYSA-N
XLogP3.48
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(difluoromethylsulfanyl)-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140803988
1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
CID 140721163
1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one
CID 140803681
1-[3-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244091
1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804089
1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140666949
1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 140803992
1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244092
1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244060
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one
CID 140803970
1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one
CID 118535557
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804095

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (CID 140803347) is 1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is Cc1ccc(C)c(OCc2c(SC(F)F)cccc2-n2nnn(C)c2=O)c1.
What is the InChIKey of 1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is IPOSDUIQGYNELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O2S/c1-11-7-8-12(2)15(9-11)26-10-13-14(24-18(25)23(3)21-22-24)5-4-6-16(13)27-17(19)20/h4-9,17H,10H2,1-3H3.
What are the key properties of 1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 392.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140803347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).